2-(1H-1,3-benzodiazol-1-yl)-N-{[5-methyl-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 372577
• 分子式: C23H21N5O2
• 平均质量: 399.44514
• 单一同位素质量: 399.16952494
• SMILES: n1(cnc2c1cccc2)CC(=O)NCC1Oc2c(c3nccnc3)cc(cc2C1)C
• Canonical SMILES: O=C(Cn1cnc2c1cccc2)NCC1Cc2c(O1)c(cc(c2)C)c1cnccn1
• InChI: InChI=1S/C23H21N5O2/c1-15-8-16-10-17(30-23(16)18(9-15)20-12-24-6-7-25-20)11-26-22(29)13-28-14-27-19-4-2-3-5-21(19)28/h2-9,12,14,17H,10-11,13H2,1H3,(H,26,29)
• InChIKey: UQMVMPWDQUZXCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-yl)-N-{[5-methyl-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-yl)-N-{[5-methyl-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: 2-(1H-benzimidazol-1-yl)-N-{[5-methyl-7-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.989298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9573418
• LogD (pH = 7.4): 2.22734
• Log P: 2.2327542
• 摩尔折射率: 111.6923 cm^3
• 极化性: 45.54762 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.02
• LOG S: -5.29
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5